N-[(Z)-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-naphthalen-1-ylacetamide

C27H27N3O — CID 94845496

IUPACN-[(Z)-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-naphthalen-1-ylacetamide
SMILESCc1cc(C)cc(-n2c(C)cc(/C=N\NC(=O)Cc3cccc4ccccc34)c2C)c1
InChIInChI=1S/C27H27N3O/c1-18-12-19(2)14-25(13-18)30-20(3)15-24(21(30)4)17-28-29-27(31)16-23-10-7-9-22-8-5-6-11-26(22)23/h5-15,17H,16H2,1-4H3,(H,29,31)/b28-17-
InChIKeyFABQTMOPRRWRGF-QRQIAZFYSA-N
MW409.53 g/mol
LogP5.56
Rot. Bonds5

About N-[(Z)-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-naphthalen-1-ylacetamide

N-[(Z)-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-naphthalen-1-ylacetamide (PubChem CID 94845496) has the molecular formula C27H27N3O and a molecular weight of 409.53 g/mol. Its IUPAC name is N-[(Z)-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-naphthalen-1-ylacetamide.

Molecular Properties

Compound NameN-[(Z)-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-naphthalen-1-ylacetamide
PubChem CID94845496
Molecular FormulaC27H27N3O
Molecular Weight409.53 g/mol
Exact Mass409.22
IUPAC NameN-[(Z)-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-naphthalen-1-ylacetamide
SMILESCc1cc(C)cc(-n2c(C)cc(/C=N\NC(=O)Cc3cccc4ccccc34)c2C)c1
InChIInChI=1S/C27H27N3O/c1-18-12-19(2)14-25(13-18)30-20(3)15-24(21(30)4)17-28-29-27(31)16-23-10-7-9-22-8-5-6-11-26(22)23/h5-15,17H,16H2,1-4H3,(H,29,31)/b28-17-
InChIKeyFABQTMOPRRWRGF-QRQIAZFYSA-N
XLogP5.56
TPSA46.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.53
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(2-hydroxy-5-methylphenyl)methylideneamino]-2-naphthalen-1-ylacetamide
CID 689528
N-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]-2-(2-nitrophenyl)acetamide
CID 3929054
2-bromo-N-[(Z)-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzamide
CID 94845484
N-[(Z)-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(naphthalen-1-ylamino)acetamide
CID 126397310
N-[(Z)-[1-(4-iodophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-phenylacetamide
CID 126005475
3-chloro-N-[(Z)-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzamide
CID 92851158
N-[(Z)-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-piperidin-1-ylacetamide
CID 92850913
N-[(Z)-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-methylbenzamide
CID 92851154
2-[(2-bromophenyl)methylsulfanyl]-N-[(Z)-[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylideneamino]acetamide
CID 92850704
N-[(E)-[1-(4-tert-butylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-phenylacetamide
CID 126007032
2-benzylsulfanyl-N-[(Z)-[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylideneamino]acetamide
CID 94838517
N-[(E)-[1-[4-(dimethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]naphthalene-1-carboxamide
CID 6879681

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-naphthalen-1-ylacetamide?
The IUPAC name of N-[(Z)-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-naphthalen-1-ylacetamide (CID 94845496) is N-[(Z)-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-naphthalen-1-ylacetamide.
What is the SMILES notation for N-[(Z)-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-naphthalen-1-ylacetamide?
The canonical SMILES for N-[(Z)-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-naphthalen-1-ylacetamide is Cc1cc(C)cc(-n2c(C)cc(/C=N\NC(=O)Cc3cccc4ccccc34)c2C)c1.
What is the InChIKey of N-[(Z)-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-naphthalen-1-ylacetamide?
The InChIKey is FABQTMOPRRWRGF-QRQIAZFYSA-N. The full InChI is InChI=1S/C27H27N3O/c1-18-12-19(2)14-25(13-18)30-20(3)15-24(21(30)4)17-28-29-27(31)16-23-10-7-9-22-8-5-6-11-26(22)23/h5-15,17H,16H2,1-4H3,(H,29,31)/b28-17-.
What are the key properties of N-[(Z)-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-naphthalen-1-ylacetamide?
N-[(Z)-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-naphthalen-1-ylacetamide has a molecular weight of 409.53 g/mol, XLogP of 5.56, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-naphthalen-1-ylacetamide is sourced from PubChem (CID 94845496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).